ChemSpider 2D Image | 3-Amino-1-methylpyrazole | C4H7N3

3-Amino-1-methylpyrazole

  • Molecular FormulaC4H7N3
  • Average mass97.118 Da
  • Monoisotopic mass97.063995 Da
  • ChemSpider ID120949

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1904-31-0 [RN]
1H-Pyrazol-3-amine, 1-methyl- [ACD/Index Name]
1-Methyl-1H-pyrazol-3-amin [German] [ACD/IUPAC Name]
1-Methyl-1H-pyrazol-3-amine [ACD/IUPAC Name]
1-Méthyl-1H-pyrazol-3-amine [French] [ACD/IUPAC Name]
1-Methyl-1H-pyrazol-3-ylamine
1-Methylpyrazol-3-amine
1-Methylpyrazole-3-ylamine
3-Amino-1-methyl-1H-pyrazole
3-Amino-1-methylpyrazole
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00466340 [DBID]
CCRIS 4693 [DBID]
ZINC02565745 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Boiling Point:

      90-92 deg C / 1 mm (313.5577-316.6783 °C / 760 mmHg) Alfa Aesar
      93 °C Manchester Organics B20368
      90-92 °C / 1 mm (313.5577-316.6783 °C / 760 mmHg) Alfa Aesar H30935
      92-98 °C / 9 mm (244.1063-252.3757 °C / 760 mmHg) Oakwood 025069
  • Miscellaneous

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 231.4±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.8±3.0 kJ/mol
Flash Point: 93.8±19.8 °C
Index of Refraction: 1.601
Molar Refractivity: 27.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.44
ACD/LogD (pH 5.5): 0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 28.13
ACD/LogD (pH 7.4): 0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 29.21
Polar Surface Area: 44 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 46.8±7.0 dyne/cm
Molar Volume: 79.3±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  197.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.361  (Modified Grain method)
    Subcooled liquid VP: 0.373 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.198e+005
       log Kow used: -0.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.099E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.31  (KowWin est)
  Log Kaw used:  -5.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4676
   Biowin2 (Non-Linear Model)     :   0.4311
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8496  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5992  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2824
   Biowin6 (MITI Non-Linear Model):   0.2236
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2878
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  49.7 Pa (0.373 mm Hg)
  Log Koa (Koawin est  ): 5.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.03E-008 
       Octanol/air (Koa) model:  1.06E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.18E-006 
       Mackay model           :  4.83E-006 
       Octanol/air (Koa) model:  8.45E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1360 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.5E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.263
      Log Koc:  0.630 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.076E+004  hours   (864.8 days)
    Half-Life from Model Lake : 2.265E+005  hours   (9438 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.142           1.28         1000       
   Water     45.7            360          1000       
   Soil      54.1            720          1000       
   Sediment  0.0839          3.24e+003    0          
     Persistence Time: 379 hr

Click to predict properties on the Chemicalize site


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